2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione

C20H18O8 — CID 90870975

IUPAC2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
SMILESC[C@H]1OC(Oc2c(O)ccc3c2C(=O)c2ccccc2C3=O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H18O8/c1-8-14(22)17(25)18(26)20(27-8)28-19-12(21)7-6-11-13(19)16(24)10-5-3-2-4-9(10)15(11)23/h2-8,14,17-18,20-22,25-26H,1H3/t8-,14+,17+,18-,20?/m1/s1
InChIKeyGRNGUDPCZOWBQY-SIVMVREJSA-N
MW386.36 g/mol
LogP0.37
Rot. Bonds2

About 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione

2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 90870975) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
PubChem CID90870975
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
SMILESC[C@H]1OC(Oc2c(O)ccc3c2C(=O)c2ccccc2C3=O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H18O8/c1-8-14(22)17(25)18(26)20(27-8)28-19-12(21)7-6-11-13(19)16(24)10-5-3-2-4-9(10)15(11)23/h2-8,14,17-18,20-22,25-26H,1H3/t8-,14+,17+,18-,20?/m1/s1
InChIKeyGRNGUDPCZOWBQY-SIVMVREJSA-N
XLogP0.37
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 101417462
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 68734254
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162905211
1,8-dihydroxy-3-methyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938393
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 163087420
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 91229543

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione (CID 90870975) is 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione is C[C@H]1OC(Oc2c(O)ccc3c2C(=O)c2ccccc2C3=O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is GRNGUDPCZOWBQY-SIVMVREJSA-N. The full InChI is InChI=1S/C20H18O8/c1-8-14(22)17(25)18(26)20(27-8)28-19-12(21)7-6-11-13(19)16(24)10-5-3-2-4-9(10)15(11)23/h2-8,14,17-18,20-22,25-26H,1H3/t8-,14+,17+,18-,20?/m1/s1.
What are the key properties of 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 386.36 g/mol, XLogP of 0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 90870975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).